Li states on a C–H vacancy in graphane: a first-principles study
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DOI: 10.1039/c7ra06431d
Abstract: Using a hybrid density functional theory approach, we have studied the effect of the interaction of a Li atom with a C–H pair vacancy defect (VCH) in a graphane monolayer on the thermodynamic stability, structural,… read more here.
Keywords: charge doping; vch; li1 vch; occupied states ... See more keywords